# generated using pymatgen
data_Ti3Al2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88835047
_cell_length_b   6.88835047
_cell_length_c   6.88835047
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al2O
_chemical_formula_sum   'Ti12 Al8 O4'
_cell_volume   326.84790568
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.79281295  0.95718705  0.37500000  1.0
  Ti  Ti1  1  0.70718705  0.04281295  0.87500000  1.0
  Ti  Ti2  1  0.20718705  0.45718705  0.12500000  1.0
  Ti  Ti3  1  0.29281295  0.54281295  0.62500000  1.0
  Ti  Ti4  1  0.95718705  0.37500000  0.79281295  1.0
  Ti  Ti5  1  0.04281295  0.87500000  0.70718705  1.0
  Ti  Ti6  1  0.45718705  0.12500000  0.20718705  1.0
  Ti  Ti7  1  0.54281295  0.62500000  0.29281295  1.0
  Ti  Ti8  1  0.37500000  0.79281295  0.95718705  1.0
  Ti  Ti9  1  0.87500000  0.70718705  0.04281295  1.0
  Ti  Ti10  1  0.12500000  0.20718705  0.45718705  1.0
  Ti  Ti11  1  0.62500000  0.29281295  0.54281295  1.0
  Al  Al12  1  0.17830876  0.82169124  0.32169124  1.0
  Al  Al13  1  0.32169124  0.17830876  0.82169124  1.0
  Al  Al14  1  0.82169124  0.32169124  0.17830876  1.0
  Al  Al15  1  0.67830876  0.67830876  0.67830876  1.0
  Al  Al16  1  0.57169124  0.42830876  0.92830876  1.0
  Al  Al17  1  0.42830876  0.92830876  0.57169124  1.0
  Al  Al18  1  0.92830876  0.57169124  0.42830876  1.0
  Al  Al19  1  0.07169124  0.07169124  0.07169124  1.0
  O  O20  1  0.87500000  0.12500000  0.62500000  1.0
  O  O21  1  0.62500000  0.87500000  0.12500000  1.0
  O  O22  1  0.12500000  0.62500000  0.87500000  1.0
  O  O23  1  0.37500000  0.37500000  0.37500000  1.0